2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

C56H61F3N8O6 — CID 176801897

About 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid

2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (PubChem CID 176801897) has the molecular formula C56H61F3N8O6 and a molecular weight of 999.15 g/mol. Its IUPAC name is 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
• PubChem CID: 176801897
• Molecular Formula: C56H61F3N8O6
• Molecular Weight: 999.15 g/mol
• Exact Mass: 998.47
• IUPAC Name: 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid
• SMILES: CC(C)(O)c1cc2nn(C3CCC(CNCCCCCCCCCc4cccc5c(-c6cccc(C(=O)Nc7ccc(=O)n(CC(=O)O)c7)c6)cncc45)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C56H61F3N8O6/c1-55(2,73)46-29-48-40(28-49(46)64-54(72)47-18-12-19-50(63-47)56(57,58)59)33-67(65-48)42-23-20-36(21-24-42)30-60-26-9-7-5-3-4-6-8-13-37-14-11-17-43-44(37)31-61-32-45(43)38-15-10-16-39(27-38)53(71)62-41-22-25-51(68)66(34-41)35-52(69)70/h10-12,14-19,22,25,27-29,31-34,36,42,60,73H,3-9,13,20-21,23-24,26,30,35H2,1-2H3,(H,62,71)(H,64,72)(H,69,70)
• InChIKey: SCEWSALWSDDOGA-UHFFFAOYSA-N
• XLogP: 10.94
• TPSA: 193.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.15
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The IUPAC name of 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid (CID 176801897) is 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid.

What is the SMILES notation for 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The canonical SMILES for 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is CC(C)(O)c1cc2nn(C3CCC(CNCCCCCCCCCc4cccc5c(-c6cccc(C(=O)Nc7ccc(=O)n(CC(=O)O)c7)c6)cncc45)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

What is the InChIKey of 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

The InChIKey is SCEWSALWSDDOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61F3N8O6/c1-55(2,73)46-29-48-40(28-49(46)64-54(72)47-18-12-19-50(63-47)56(57,58)59)33-67(65-48)42-23-20-36(21-24-42)30-60-26-9-7-5-3-4-6-8-13-37-14-11-17-43-44(37)31-61-32-45(43)38-15-10-16-39(27-38)53(71)62-41-22-25-51(68)66(34-41)35-52(69)70/h10-12,14-19,22,25,27-29,31-34,36,42,60,73H,3-9,13,20-21,23-24,26,30,35H2,1-2H3,(H,62,71)(H,64,72)(H,69,70).

What are the key properties of 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid?

2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid has a molecular weight of 999.15 g/mol, XLogP of 10.94, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[3-[8-[9-[[4-[6-(2-hydroxypropan-2-yl)-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazol-2-yl]cyclohexyl]methylamino]nonyl]isoquinolin-4-yl]benzoyl]amino]-2-oxo-1-pyridinyl]acetic acid is sourced from PubChem (CID 176801897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).